#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:17:47 +0300 (Thu, 05 May 2022) $
#$Revision: 274937 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566239.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1566239
loop_
_publ_author_name
'Goetjen, Timothy A.'
'Knapp, Julia G.'
'Syed, Zoha H.'
'Hackler, Ryan A.'
'Zhang, Xuan'
'Delferro, Massimiliano'
'Hupp, Joseph T.'
'Farha, Omar K.'
_publ_section_title
;
 Ethylene polymerization with a crystallographically well-defined
 metal--organic framework supported catalyst
;
_journal_issue                   5
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              1619
_journal_page_last               1627
_journal_paper_doi               10.1039/D1CY01990B
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C45.269 H22 Al Cl2 Cr0.184 O15.333 Zr3'
_chemical_formula_sum            'C45.27 H22 Al Cl2 Cr0.18 O15.33 Zr3'
_chemical_formula_weight         1192.25
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2021-10-11 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   39.433(3)
_cell_length_b                   39.433(3)
_cell_length_c                   16.2564(5)
_cell_measurement_reflns_used    8019
_cell_measurement_temperature    200.15
_cell_measurement_theta_max      49.55
_cell_measurement_theta_min      2.23
_cell_volume                     21891(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'f\ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1309
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            29356
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        39.973
_diffrn_reflns_theta_max         39.973
_diffrn_reflns_theta_min         3.424
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    2.419
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.543
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3526
_exptl_crystal_recrystallization_method 'Crystal is rod shaped.'
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.551
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2583
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1999P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1768
_reflns_number_total             2583
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cy01990b2.cif
_cod_data_source_block           DEAC@Cr-SIM-NU-1000_audit_creation_date
_cod_depositor_comments          'Adding full bibliography for 1566239.cif.'
_cod_original_cell_volume        21891(3)
_cod_database_code               1566239
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.792
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C12-C12_$3
 1.4 with sigma of 0.02
 C12-C10_$2
 1.4 with sigma of 0.02
 O4-Al9
 1.918 with sigma of 0.02
 O4_$4-Al9
 1.918 with sigma of 0.02
 C8-C5 \\sim C8-C6
 with sigma of 0.02
 O7-C1 \\sim O5-C1
 with sigma of 0.02
3. Restrained planarity
 C8, C9, C10, C11, C12
 with sigma of 0.1
 C8_$1, C8_$3, C8_$2, C8, C9_$3, C9, C10_$2, C10, C10_$3, C10_$1, C11, C11_$3,
 C11_$1, C11_$2, C12_$3, C12
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O4(0.33335)
7.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C3(H3), C5(H5), C9(H9), C11(H11)
7.b Fitted hexagon refined as free rotating group:
 C7(C6,C4,C2,C3,C5)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.45540(5) 1.000000 0.89196(7) 0.1408(10) Uani 1 2 d S T P . .
Zr2 Zr 0.46458(3) 0.92916(5) 1.000000 0.1476(13) Uani 1 4 d S T P B .
C1A C 0.3380(14) 0.9226(16) 1.000000 0.31(3) Uani 0.63(5) 2 d S T . A 6
O0AA O 0.5253(4) 0.9639(3) 1.000000 0.171(5) Uani 1 2 d S T P . .
O1AA O 0.48318(12) 0.9664(2) 0.8894(6) 0.161(4) Uani 1 2 d S T P B .
O4 O 0.4535(3) 1.000000 0.7560(6) 0.118(5) Uani 0.6667 2 d DS T P B 1
O5 O 0.4087(3) 0.9436(3) 0.8474(5) 0.213(4) Uani 1 1 d D . . . .
O6 O 0.4011(4) 1.000000 0.9038(8) 0.213(6) Uani 1 2 d S T P A .
O7 O 0.4166(3) 0.8960(2) 0.9167(5) 0.220(5) Uani 1 1 d D . . . .
C1 C 0.3995(6) 0.9073(5) 0.8627(9) 0.238(8) Uani 1 1 d D . . . .
C7 C 0.3103(3) 0.8134(3) 0.7219(6) 0.372(14) Uani 1 1 d G . . . .
C6 C 0.3306(4) 0.8049(3) 0.7807(7) 0.399(16) Uani 1 1 d DG . . . .
H6 H 0.324563 0.778628 0.789092 0.479 Uiso 1 1 calc R U . . .
C4 C 0.3598(3) 0.8349(4) 0.8273(6) 0.342(13) Uani 1 1 d G . . . .
H4 H 0.373612 0.829098 0.867463 0.410 Uiso 1 1 calc R U . . .
C2 C 0.3686(3) 0.8734(3) 0.8150(7) 0.301(11) Uani 1 1 d G . . . .
C3 C 0.3483(4) 0.8818(3) 0.7562(7) 0.363(14) Uani 1 1 d G . . . .
H3 H 0.354402 0.908129 0.747863 0.435 Uiso 1 1 calc R U . . .
C5 C 0.3192(4) 0.8519(4) 0.7097(6) 0.374(14) Uani 1 1 d DG . . . .
H5 H 0.305353 0.857659 0.669491 0.449 Uiso 1 1 calc R U . . .
C8 C 0.2788(4) 0.7804(4) 0.6723(9) 0.442(16) Uani 1 1 d D U . . .
C9 C 0.2492(2) 0.7508(2) 0.7107(12) 0.45(2) Uani 1 2 d S TU P . .
H9 H 0.249236 0.750764 0.769180 0.543 Uiso 1 2 calc R U P . .
C10 C 0.2798(4) 0.7814(4) 0.5888(9) 0.491(16) Uani 1 1 d . U . . .
C11 C 0.3100(4) 0.8116(4) 0.5453(9) 0.54(2) Uani 1 1 d . U . . .
H11 H 0.330924 0.832482 0.574228 0.644 Uiso 1 1 calc R U . . .
C12 C 0.2492(2) 0.7508(2) 0.5440(6) 0.51(2) Uani 1 2 d DS TU P . .
Cr1 Cr 0.3756(9) 0.9651(9) 1.000000 0.129(18) Uani 0.092(9) 2 d S T . A .
Al9 Al 0.500000 1.000000 0.7481(15) 0.477(12) Uani 1 4 d DS T P B .
Cl1 Cl 0.4654(3) 0.9308(6) 0.6852(12) 0.726(18) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O0AA Zr1 Zr2 34.2(4) 20 . ?
O0AA Zr1 Zr2 88.5(3) 13_677 . ?
O0AA Zr1 O0AA 70.1(5) 13_677 20 ?
O0AA Zr1 O4 144.9(2) 20 . ?
O0AA Zr1 O4 144.9(2) 13_677 . ?
O0AA Zr1 O5 141.8(4) 20 23_675 ?
O0AA Zr1 O5 76.8(3) 13_677 23_675 ?
O0AA Zr1 O5 141.8(4) 13_677 . ?
O0AA Zr1 O5 76.8(3) 20 . ?
O0AA Zr1 O6 87.1(5) 20 . ?
O0AA Zr1 O6 87.1(5) 13_677 . ?
O0AA Zr1 Cr1 50.5(6) 13_677 8_677 ?
O0AA Zr1 Cr1 77.6(5) 13_677 . ?
O0AA Zr1 Cr1 50.5(6) 20 . ?
O0AA Zr1 Cr1 77.6(5) 20 8_677 ?
O0AA Zr1 Al9 129.8(4) 13_677 . ?
O0AA Zr1 Al9 129.8(4) 20 . ?
O1AA Zr1 Zr2 37.3(3) . . ?
O1AA Zr1 Zr2 88.1(2) 4_675 . ?
O1AA Zr1 O0AA 108.1(4) . 13_677 ?
O1AA Zr1 O0AA 71.5(4) . 20 ?
O1AA Zr1 O0AA 108.1(4) 4_675 20 ?
O1AA Zr1 O0AA 71.5(4) 4_675 13_677 ?
O1AA Zr1 O1AA 66.3(4) . 4_675 ?
O1AA Zr1 O4 90.5(4) 4_675 . ?
O1AA Zr1 O4 90.5(4) . . ?
O1AA Zr1 O5 77.9(4) 4_675 23_675 ?
O1AA Zr1 O5 139.1(4) . 23_675 ?
O1AA Zr1 O5 139.1(4) 4_675 . ?
O1AA Zr1 O5 77.9(4) . . ?
O1AA Zr1 O6 146.66(19) 4_675 . ?
O1AA Zr1 O6 146.66(19) . . ?
O1AA Zr1 Cr1 116.3(6) 4_675 8_677 ?
O1AA Zr1 Cr1 116.3(6) . . ?
O1AA Zr1 Cr1 147.6(4) 4_675 . ?
O1AA Zr1 Cr1 147.6(4) . 8_677 ?
O1AA Zr1 Al9 58.7(3) . . ?
O1AA Zr1 Al9 58.7(3) 4_675 . ?
O4 Zr1 Zr2 121.54(16) . . ?
O4 Zr1 Cr1 121.0(4) . 8_677 ?
O4 Zr1 Cr1 121.0(4) . . ?
O4 Zr1 Al9 38.9(4) . . ?
O5 Zr1 Zr2 162.3(3) 23_675 . ?
O5 Zr1 Zr2 73.9(3) . . ?
O5 Zr1 O4 70.0(3) . . ?
O5 Zr1 O4 70.0(3) 23_675 . ?
O5 Zr1 O5 123.8(6) 23_675 . ?
O5 Zr1 Cr1 104.5(7) . 8_677 ?
O5 Zr1 Cr1 66.6(5) . . ?
O5 Zr1 Cr1 66.6(5) 23_675 8_677 ?
O5 Zr1 Cr1 104.5(7) 23_675 . ?
O5 Zr1 Al9 86.3(3) . . ?
O5 Zr1 Al9 86.3(3) 23_675 . ?
O6 Zr1 Zr2 117.4(2) . . ?
O6 Zr1 O4 93.2(4) . . ?
O6 Zr1 O5 72.4(4) . . ?
O6 Zr1 O5 72.4(4) . 23_675 ?
O6 Zr1 Cr1 36.6(5) . 8_677 ?
O6 Zr1 Cr1 36.6(5) . . ?
O6 Zr1 Al9 132.1(5) . . ?
Cr1 Zr1 Zr2 111.4(4) 8_677 . ?
Cr1 Zr1 Zr2 81.6(5) . . ?
Cr1 Zr1 Cr1 43.0(11) 8_677 . ?
Al9 Zr1 Zr2 95.7(2) . . ?
Al9 Zr1 Cr1 152.5(4) . 8_677 ?
Al9 Zr1 Cr1 152.5(4) . . ?
Zr1 Zr2 Zr1 60.94(6) . 4_675 ?
Zr1 Zr2 Zr1 60.94(6) 13_677 16_557 ?
Zr1 Zr2 Zr1 91.55(6) 16_557 4_675 ?
Zr1 Zr2 Zr1 91.55(6) . 13_677 ?
Zr1 Zr2 Zr1 60.85(5) . 16_557 ?
Zr1 Zr2 Zr1 60.85(5) 13_677 4_675 ?
O0AA Zr2 Zr1 91.1(3) 20 13_677 ?
O0AA Zr2 Zr1 35.49(16) . 4_675 ?
O0AA Zr2 Zr1 35.49(16) 20 . ?
O0AA Zr2 Zr1 91.1(3) 20 4_675 ?
O0AA Zr2 Zr1 91.1(3) . 16_557 ?
O0AA Zr2 Zr1 35.49(16) . 13_677 ?
O0AA Zr2 Zr1 35.49(16) 20 16_557 ?
O0AA Zr2 Zr1 91.1(3) . . ?
O0AA Zr2 O0AA 110.5(7) 20 . ?
O0AA Zr2 O1AA 70.8(2) . . ?
O0AA Zr2 O1AA 70.8(2) 20 16_557 ?
O0AA Zr2 O1AA 70.8(2) 20 . ?
O0AA Zr2 O1AA 70.8(2) . 16_557 ?
O0AA Zr2 O7 140.5(3) 20 20 ?
O0AA Zr2 O7 80.1(4) . 11_557 ?
O0AA Zr2 O7 140.5(3) . . ?
O0AA Zr2 O7 80.1(4) . 20 ?
O0AA Zr2 O7 140.5(3) 20 11_557 ?
O0AA Zr2 O7 80.1(4) 20 . ?
O0AA Zr2 O7 80.1(4) 20 16_557 ?
O0AA Zr2 O7 140.5(3) . 16_557 ?
O1AA Zr2 Zr1 90.6(2) . 16_557 ?
O1AA Zr2 Zr1 35.31(13) . . ?
O1AA Zr2 Zr1 35.30(13) 16_557 16_557 ?
O1AA Zr2 Zr1 90.6(2) 16_557 . ?
O1AA Zr2 Zr1 35.31(13) . 4_675 ?
O1AA Zr2 Zr1 90.6(2) . 13_677 ?
O1AA Zr2 Zr1 35.31(13) 16_557 13_677 ?
O1AA Zr2 Zr1 90.6(2) 16_557 4_675 ?
O1AA Zr2 O1AA 109.5(5) . 16_557 ?
O7 Zr2 Zr1 167.3(2) . 13_677 ?
O7 Zr2 Zr1 167.3(3) 20 16_557 ?
O7 Zr2 Zr1 113.2(3) 11_557 4_675 ?
O7 Zr2 Zr1 76.0(3) . . ?
O7 Zr2 Zr1 76.0(3) 20 4_675 ?
O7 Zr2 Zr1 113.2(3) 20 13_677 ?
O7 Zr2 Zr1 76.0(3) 11_557 13_677 ?
O7 Zr2 Zr1 109.9(2) 16_557 13_677 ?
O7 Zr2 Zr1 167.3(2) 16_557 4_675 ?
O7 Zr2 Zr1 167.3(3) 11_557 . ?
O7 Zr2 Zr1 113.2(3) 16_557 . ?
O7 Zr2 Zr1 109.9(2) 11_557 16_557 ?
O7 Zr2 Zr1 76.0(3) 16_557 16_557 ?
O7 Zr2 Zr1 109.9(2) . 4_675 ?
O7 Zr2 Zr1 109.9(2) 20 . ?
O7 Zr2 Zr1 113.2(3) . 16_557 ?
O7 Zr2 O1AA 77.9(3) . . ?
O7 Zr2 O1AA 144.7(3) . 16_557 ?
O7 Zr2 O1AA 144.7(3) 20 16_557 ?
O7 Zr2 O1AA 144.7(3) 16_557 . ?
O7 Zr2 O1AA 77.9(3) 16_557 16_557 ?
O7 Zr2 O1AA 77.9(3) 11_557 16_557 ?
O7 Zr2 O1AA 144.7(3) 11_557 . ?
O7 Zr2 O1AA 77.9(3) 20 . ?
O7 Zr2 O7 116.6(5) 16_557 20 ?
O7 Zr2 O7 70.1(7) 16_557 11_557 ?
O7 Zr2 O7 70.1(7) . 20 ?
O7 Zr2 O7 77.8(5) 16_557 . ?
O7 Zr2 O7 77.7(5) 20 11_557 ?
O7 Zr2 O7 116.6(5) . 11_557 ?
Zr1 O0AA Zr1 109.8(5) 13_677 4_675 ?
Zr2 O0AA Zr1 110.3(5) . 13_677 ?
Zr2 O0AA Zr1 110.3(5) . 4_675 ?
Zr1 O1AA Zr1 113.7(4) . 4_675 ?
Zr1 O1AA Zr2 107.4(3) 4_675 . ?
Zr1 O1AA Zr2 107.4(3) . . ?
Al9 O4 Zr1 92.1(9) . . ?
C1 O5 Zr1 132.9(11) . . ?
Cr1 O6 Zr1 103.2(11) . . ?
Cr1 O6 Zr1 103.2(11) 8_677 . ?
Cr1 O6 Cr1 73.5(16) 8_677 . ?
C1 O7 Zr2 131.0(10) . . ?
O5 C1 O7 126.0(17) . . ?
O5 C1 C2 122.4(13) . . ?
O7 C1 C2 111.4(13) . . ?
C6 C7 C5 120.0 . . ?
C6 C7 C8 119.0(7) . . ?
C5 C7 C8 121.0(7) . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C4 120.0 . . ?
C4 C6 H6 120.0 . . ?
C6 C4 H4 120.0 . . ?
C2 C4 C6 120.0 . . ?
C2 C4 H4 120.0 . . ?
C4 C2 C1 123.4(10) . . ?
C3 C2 C1 116.6(10) . . ?
C3 C2 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C5 120.0 . . ?
C5 C3 H3 120.0 . . ?
C7 C5 H5 120.0 . . ?
C3 C5 C7 120.0 . . ?
C3 C5 H5 120.0 . . ?
C9 C8 C7 119.5(12) . . ?
C9 C8 C10 119.9(13) . . ?
C10 C8 C7 120.6(11) . . ?
C8 C9 C8 123.6(19) 19_665 . ?
C8 C9 H9 118.2 . . ?
C8 C9 H9 118.2 19_665 . ?
C8 C10 C11 122.4(12) . . ?
C8 C10 C12 119.5(12) . . ?
C11 C10 C12 118.2(13) . . ?
C10 C11 C11 120.7(8) . 16_556 ?
C10 C11 H11 119.7 . . ?
C11 C11 H11 119.7 16_556 . ?
C10 C12 C10 117.7(13) . 19_665 ?
C10 C12 C12 121.1(7) . 10_666 ?
C10 C12 C12 121.1(7) 19_665 10_666 ?
Zr1 Cr1 Zr1 65.5(6) 16_557 . ?
C1A Cr1 Zr1 130(2) . . ?
C1A Cr1 O6 127.7(9) . . ?
O6 Cr1 Zr1 40.2(7) 16_557 16_557 ?
O6 Cr1 Zr1 94.9(12) 16_557 . ?
O6 Cr1 Zr1 94.9(12) . 16_557 ?
O6 Cr1 Zr1 40.2(7) . . ?
O6 Cr1 O6 103.5(15) 16_557 . ?
O6 Cr1 Cr1 53.3(8) . 8_677 ?
O6 Cr1 Cr1 53.3(8) 16_557 8_677 ?
Cr1 Cr1 Zr1 68.5(5) 8_677 16_557 ?
Cr1 Cr1 Zr1 68.5(5) 8_677 . ?
Zr1 Al9 Zr1 73.9(6) . 4_675 ?
O4 Al9 Zr1 49.1(6) . . ?
O4 Al9 Zr1 123.0(11) . 4_675 ?
O4 Al9 Zr1 123.0(11) 4_675 . ?
O4 Al9 Zr1 49.1(6) 4_675 4_675 ?
O4 Al9 O4 172.1(17) 4_675 . ?
O4 Al9 Cl1 91.6(3) . . ?
O4 Al9 Cl1 91.6(3) . 4_675 ?
O4 Al9 Cl1 91.6(3) 4_675 . ?
O4 Al9 Cl1 91.6(3) 4_675 4_675 ?
Cl1 Al9 Zr1 108.5(5) 4_675 . ?
Cl1 Al9 Zr1 108.5(5) . . ?
Cl1 Al9 Zr1 108.5(5) 4_675 4_675 ?
Cl1 Al9 Zr1 108.5(5) . 4_675 ?
Cl1 Al9 Cl1 133.2(15) 4_675 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Zr2 3.4684(17) . ?
Zr1 O0AA 2.147(6) 13_677 ?
Zr1 O0AA 2.147(6) 20 ?
Zr1 O1AA 2.101(5) . ?
Zr1 O1AA 2.101(5) 4_675 ?
Zr1 O4 2.212(9) . ?
Zr1 O5 2.183(10) 23_675 ?
Zr1 O5 2.183(10) . ?
Zr1 O6 2.151(15) . ?
Zr1 Cr1 3.25(3) 8_677 ?
Zr1 Cr1 3.25(3) . ?
Zr1 Al9 2.93(2) . ?
Zr2 O0AA 2.080(14) . ?
Zr2 O0AA 2.080(14) 20 ?
Zr2 O1AA 2.201(9) 16_557 ?
Zr2 O1AA 2.201(9) . ?
Zr2 O7 2.157(9) 20 ?
Zr2 O7 2.157(9) . ?
Zr2 O7 2.157(9) 11_557 ?
Zr2 O7 2.157(9) 16_557 ?
C1A Cr1 1.59(5) . ?
O4 Al9 1.837(11) . ?
O5 C1 1.311(13) . ?
O6 Cr1 1.99(2) 8_677 ?
O6 Cr1 1.99(2) . ?
O7 C1 1.316(14) . ?
C1 C2 1.499(18) . ?
C7 C6 1.3900 . ?
C7 C5 1.3900 . ?
C7 C8 1.509(14) . ?
C6 H6 0.9500 . ?
C6 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C5 1.3900 . ?
C5 H5 0.9500 . ?
C8 C9 1.323(15) . ?
C8 C10 1.359(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(18) . ?
C10 C12 1.409(12) . ?
C11 C11 1.47(3) 16_556 ?
C11 H11 0.9500 . ?
C12 C12 1.429(18) 10_666 ?
Cr1 Cr1 2.38(6) 8_677 ?
Al9 Cl1 2.576(19) . ?
Al9 Cl1 2.576(19) 4_675 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O4 Al9 Zr1 0.000(6) . . . 4_675 ?
Zr1 O4 Al9 Cl1 113.4(8) . . . . ?
Zr1 O4 Al9 Cl1 -113.4(8) . . . 4_675 ?
Zr1 O5 C1 O7 5(3) . . . . ?
Zr1 O5 C1 C2 -171.6(10) . . . . ?
Zr2 O7 C1 O5 0(3) . . . . ?
Zr2 O7 C1 C2 176.5(9) . . . . ?
O5 C1 C2 C4 176.5(14) . . . . ?
O5 C1 C2 C3 -4(2) . . . . ?
O7 C1 C2 C4 0(2) . . . . ?
O7 C1 C2 C3 179.7(11) . . . . ?
C1 C2 C3 C5 -179.8(13) . . . . ?
C7 C6 C4 C2 0.0 . . . . ?
C7 C8 C9 C8 177.8(8) . . . 19_665 ?
C7 C8 C10 C11 2.3(9) . . . . ?
C7 C8 C10 C12 -177.8(8) . . . . ?
C6 C7 C5 C3 0.0 . . . . ?
C6 C7 C8 C9 56.8(10) . . . . ?
C6 C7 C8 C10 -125.4(6) . . . . ?
C6 C4 C2 C1 179.8(14) . . . . ?
C6 C4 C2 C3 0.0 . . . . ?
C4 C2 C3 C5 0.0 . . . . ?
C2 C3 C5 C7 0.0 . . . . ?
C5 C7 C6 C4 0.0 . . . . ?
C5 C7 C8 C9 -123.0(7) . . . . ?
C5 C7 C8 C10 54.8(11) . . . . ?
C8 C7 C6 C4 -179.8(11) . . . . ?
C8 C7 C5 C3 179.8(12) . . . . ?
C8 C10 C11 C11 180.0(2) . . . 16_556 ?
C8 C10 C12 C10 0.0(7) . . . 19_665 ?
C8 C10 C12 C12 -179.98(18) . . . 10_666 ?
C9 C8 C10 C11 -179.9(4) . . . . ?
C9 C8 C10 C12 0.0(5) . . . . ?
C10 C8 C9 C8 -0.1(6) . . . 19_665 ?
C11 C10 C12 C10 179.9(3) . . . 19_665 ?
C11 C10 C12 C12 0.0(5) . . . 10_666 ?
C12 C10 C11 C11 0.0(5) . . . 16_556 ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.133 -0.305 -0.182 16518.8 2090.3 ?
